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PUBCHEM-ZINC02037252

 MMsINC code: MMs02861800
Type: Neutral
Formula: C22H29NO3
SMILES:   O(C)c1ccc(cc1)C(C(OC(CN(CC)CC)C)=O)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-5-23(6-2)16-17(3)26-22(24)21(18-10-8-7-9-11-18)19-12-14-20(25-4)15-13-19/h7-15,17,21H,5-6,16H2,1-4H3/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -4.40044  SlogP: 4.1006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172071  Sterimol/B1: 2.88829  Sterimol/B2: 6.10805  Sterimol/B3: 6.45466
  Sterimol/B4: 6.54493  Sterimol/L: 16.3179 
 
 Surface and Volume Properties
  Accessible surface: 663.418  Positive charged surface: 460.486  Negative charged surface: 202.932  Volume: 373.625
  Hydrophobic surface: 575.76  Hydrophilic surface: 87.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02861801
PUBCHEM-ZINC02037252